copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

C48H28CuN4O8 — CID 14390189

IUPACcopper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C48H30N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJFJHHBUSDSQBFW-DAJBKUBHSA-L
MW852.32 g/mol
LogP9.37
Rot. Bonds8

About copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid

copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (PubChem CID 14390189) has the molecular formula C48H28CuN4O8 and a molecular weight of 852.32 g/mol. Its IUPAC name is copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namecopper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
PubChem CID14390189
Molecular FormulaC48H28CuN4O8
Molecular Weight852.32 g/mol
Exact Mass851.12
IUPAC Namecopper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
InChIInChI=1S/C48H30N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJFJHHBUSDSQBFW-DAJBKUBHSA-L
XLogP9.37
TPSA203.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.32
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The IUPAC name of copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid (CID 14390189) is copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid.
What is the SMILES notation for copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The canonical SMILES for copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].
What is the InChIKey of copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
The InChIKey is JFJHHBUSDSQBFW-DAJBKUBHSA-L. The full InChI is InChI=1S/C48H30N4O8.Cu/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid?
copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid has a molecular weight of 852.32 g/mol, XLogP of 9.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid is sourced from PubChem (CID 14390189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).